2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide

C28H20N4O3S2 — CID 171333520

About 2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide

2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide (PubChem CID 171333520) has the molecular formula C28H20N4O3S2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide
• PubChem CID: 171333520
• Molecular Formula: C28H20N4O3S2
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.10
• IUPAC Name: 2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide
• SMILES: Cc1cccc(OCc2nnc(NC(=O)C(C#N)=Cc3ccc(Sc4cccc5ccccc45)o3)s2)c1
• InChI: InChI=1S/C28H20N4O3S2/c1-18-6-4-9-21(14-18)34-17-25-31-32-28(37-25)30-27(33)20(16-29)15-22-12-13-26(35-22)36-24-11-5-8-19-7-2-3-10-23(19)24/h2-15H,17H2,1H3,(H,30,32,33)
• InChIKey: VVAZAOKJKVPFCY-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 101.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide?

The IUPAC name of 2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide (CID 171333520) is 2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide.

What is the SMILES notation for 2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide?

The canonical SMILES for 2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide is Cc1cccc(OCc2nnc(NC(=O)C(C#N)=Cc3ccc(Sc4cccc5ccccc45)o3)s2)c1.

What is the InChIKey of 2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide?

The InChIKey is VVAZAOKJKVPFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O3S2/c1-18-6-4-9-21(14-18)34-17-25-31-32-28(37-25)30-27(33)20(16-29)15-22-12-13-26(35-22)36-24-11-5-8-19-7-2-3-10-23(19)24/h2-15H,17H2,1H3,(H,30,32,33).

What are the key properties of 2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide?

2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide has a molecular weight of 524.63 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 171333520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).